N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase ID: 793733
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: O=C(NCC1(CC1)Cn1cncc1)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c26-18(22-12-20(7-8-20)13-24-11-9-21-14-24)6-3-10-25-15-23-17-5-2-1-4-16(17)19(25)27/h1-2,4-5,9,11,14-15H,3,6-8,10,12-13H2,(H,22,26)
• InChIKey: JBTGBFWZMPZUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC Traditional name: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-4-(4-oxoquinazolin-3-yl)butanamide
• Synonyms: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-(4-oxoquinazolin-3(4H)-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3092452
• LogD (pH = 7.4): 0.7755278
• Log P: 0.84364444
• Molar Refractivity: 103.817 cm^3
• Polarizability: 38.45784 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.61
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 8